Re: [Rdkit-discuss] windows10 Postgres :: RDKit

Dear Mike, there are instructions how to build and install the PostgreSQL RDKit cartridge under Windows in Code/PgSQL/rdkit/README. Please do not hesitate to get back to me offline if you need help. Best, Paolo On 11/29/2016 07:20 PM, Mike Mazanetz wrote: Dear All, Has anyone successfully

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

On Tuesday, 29 November 2016, Greg Landrum wrote: > > On Tue, Nov 29, 2016 at 5:17 PM, Bob Funchess > wrote: > > >> PS: All I really need is the C# wrappers; if those could be included in >>

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

Another point: I had the same path length issues and eventually installed anacond3 into C:\a3 For building packages and they magically went away. Super annoying. Brian Kelley > On Nov 29, 2016, at 8:11 AM, Mike Mazanetz > wrote: > > Hi, > > Thought

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

I'm very close to having stable c# wrappers again. The painful bit is writing all the tests, but if you would like to help out, I can send you the current builds. Brian Kelley > On Nov 29, 2016, at 3:06 PM, Michal Krompiec > wrote: > > > >> On Tuesday, 29

Re: [Rdkit-discuss] windows10 Postgres :: RDKit

Dear All, Has anyone successfully setup the RDKit Cartridge in Postgres in Windows10. If so can you give some pointers? Thanks, mike -- ___ Rdkit-discuss mailing list

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

Hi, Thought I'd update my progress: Steps to fix issue: change Admin permissions for Anaconda3 ran these commands: conda update conda conda update -n root conda-build conda install -c rdkit rdkit=2016.09.2 as RDKit it was change in the last 24 hours :) then found that this

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

Hello, Further to my little exploratoin, I managed to do a few things: conda update conda conda update -n root conda-build so I've got a little further, but I've run into a Windows nightmare - path files are too long. I can see the file in the cache: boost_1_59_0.zip, but the name is

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

Hi Mike, Sorry this is so frustrating, but thanks for continuing to stick with it. One quite unfortunate thing is going to happen when you do finally get the RDKit itself building on windows: though that works (and is something we do reasonably often), there are no build files for the cartridge

Re: [Rdkit-discuss] comparing two or more tables of molecules

Wow, this is a great question and quite a fun thread. It's hard to really make much of a contribution here without writing a book/review article (something that I'm really not willing to do!), but I have a few thoughts. Most of this is repeating/rephrasing things others have already said. I'm

Re: [Rdkit-discuss] comparing two or more tables of molecules

Hi, I’ve done this sort of comparison many times I actually use a SVL script within Moe and there is an example here (http://www.cambridgemedchemconsulting.com/resources/hit_identification/fragment_collection_profiles.html

Re: [Rdkit-discuss] comparing two or more tables of molecules

On 11/29/2016 11:56 AM, Chris Swain wrote: > However I’ve found that the success is very much dependent on the > fact 1 described by Greg, get all the structures standardised then comparison using canonical SMILES or InChi seems to work fine. +1. Essentially you need to get standardized

Re: [Rdkit-discuss] comparing two or more tables of molecules

The Layered InChI (LyChi), developed by Trung Nguyen at NCATS was designed to directly address the problem you describe. I don't have any first hand experience with this method (yet), but it looks intriguing. https://github.com/ncats/lychi Pat On Mon, Nov 28, 2016 at 11:25 AM, Stephen O'hagan

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

On Tue, Nov 29, 2016 at 5:17 PM, Bob Funchess wrote: > > > I have been trying to build the RDKit under Windows WITHOUT using conda > without success. If you have working instructions for that (including, > perhaps, a specific version of Boost and SWIG that are known to

Re: [Rdkit-discuss] errors with windows10 RDKit installation using conda

Mike, One question I realized that I forgot to ask here: Do you actually need to be able to build the RDKit from source? Couldn't you just "conda install rdkit" and go? If we get the cartridge working on windows via conda, then you'll be able to install this the same way. Unless you're planning